MMsINC Database Search


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MMsINC code: MMs02364471

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1c2cc(OC)c(cc2C=CC1=O)C(O)C(O)C(C)=C

InChI:

InChI=1/C15H16O5/c1-8(2)14(17)15(18)10-6-9-4-5-13(16)20-11(9)7-12(10)19-3/h4-7,14-15,17-18H,1H2,2-3H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1514 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -2.90304	SlogP: 1.6933	Reactive groups: 0

Topological Properties
Globularity: 0.0484402	Sterimol/B1: 3.01072	Sterimol/B2: 3.39284	Sterimol/B3: 4.95218
Sterimol/B4: 5.38973	Sterimol/L: 14.8325

Surface and Volume Properties
Accessible surface: 487.691	Positive charged surface: 294.807	Negative charged surface: 192.884	Volume: 255.875
Hydrophobic surface: 329.289	Hydrophilic surface: 158.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.